ethyl 3-[5-chloro-3-[[[5-[[6-[(2-oxo-1-pyridinyl)methyl]-3-pyridinyl]methyl]-3-pyridinyl]methylamino]methyl]indazol-1-yl]propanoate

C31H31ClN6O3 — CID 118213021

IUPACethyl 3-[5-chloro-3-[[[5-[[6-[(2-oxo-1-pyridinyl)methyl]-3-pyridinyl]methyl]-3-pyridinyl]methylamino]methyl]indazol-1-yl]propanoate
SMILESCCOC(=O)CCn1nc(CNCc2cncc(Cc3ccc(Cn4ccccc4=O)nc3)c2)c2cc(Cl)ccc21
InChIInChI=1S/C31H31ClN6O3/c1-2-41-31(40)10-12-38-29-9-7-25(32)15-27(29)28(36-38)20-34-18-24-14-23(16-33-17-24)13-22-6-8-26(35-19-22)21-37-11-4-3-5-30(37)39/h3-9,11,14-17,19,34H,2,10,12-13,18,20-21H2,1H3
InChIKeyLITFGPUTWFWREI-UHFFFAOYSA-N
MW571.08 g/mol
LogP4.52
Rot. Bonds12

About ethyl 3-[5-chloro-3-[[[5-[[6-[(2-oxo-1-pyridinyl)methyl]-3-pyridinyl]methyl]-3-pyridinyl]methylamino]methyl]indazol-1-yl]propanoate

ethyl 3-[5-chloro-3-[[[5-[[6-[(2-oxo-1-pyridinyl)methyl]-3-pyridinyl]methyl]-3-pyridinyl]methylamino]methyl]indazol-1-yl]propanoate (PubChem CID 118213021) has the molecular formula C31H31ClN6O3 and a molecular weight of 571.08 g/mol. Its IUPAC name is ethyl 3-[5-chloro-3-[[[5-[[6-[(2-oxo-1-pyridinyl)methyl]-3-pyridinyl]methyl]-3-pyridinyl]methylamino]methyl]indazol-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-chloro-3-[[[5-[[6-[(2-oxo-1-pyridinyl)methyl]-3-pyridinyl]methyl]-3-pyridinyl]methylamino]methyl]indazol-1-yl]propanoate
PubChem CID118213021
Molecular FormulaC31H31ClN6O3
Molecular Weight571.08 g/mol
Exact Mass570.21
IUPAC Nameethyl 3-[5-chloro-3-[[[5-[[6-[(2-oxo-1-pyridinyl)methyl]-3-pyridinyl]methyl]-3-pyridinyl]methylamino]methyl]indazol-1-yl]propanoate
SMILESCCOC(=O)CCn1nc(CNCc2cncc(Cc3ccc(Cn4ccccc4=O)nc3)c2)c2cc(Cl)ccc21
InChIInChI=1S/C31H31ClN6O3/c1-2-41-31(40)10-12-38-29-9-7-25(32)15-27(29)28(36-38)20-34-18-24-14-23(16-33-17-24)13-22-6-8-26(35-19-22)21-37-11-4-3-5-30(37)39/h3-9,11,14-17,19,34H,2,10,12-13,18,20-21H2,1H3
InChIKeyLITFGPUTWFWREI-UHFFFAOYSA-N
XLogP4.52
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.08
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 3-[5-chloro-3-[[[5-[[6-[(2-oxo-1-pyridinyl)methyl]-3-pyridinyl]methyl]-3-pyridinyl]methylamino]methyl]indazol-1-yl]propanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(5-chloro-2H-indazol-3-yl)methylamino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate
CID 118212371
N-[[5-chloro-1-(oxan-2-yl)indazol-3-yl]methyl]-5-[[3-fluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide
CID 118212386
ethyl 2-[2-[(2-oxo-1-pyridinyl)methyl]pyrimidin-5-yl]acetate
CID 177191307
methyl 2-[[2-(2-amino-5-chlorophenyl)-2-iminoacetyl]amino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate
CID 144880761
ethane;methane;5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide
CID 144881175
ethyl 3-[2-(2-oxo-1-pyridinyl)ethylamino]propanoate
CID 82897754
1-[[5-(bromomethyl)-2-pyridinyl]methyl]pyridin-2-one
CID 177191287
N-[(E)-2-(4-chloro-2-methylphenyl)pent-2-enyl]-5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide
CID 144881429
methyl 2-[[(3Z)-4-amino-2-imino-3-methylhexa-3,5-dienoyl]amino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate
CID 144881428
1-[[4-[[5-[4-(5-chloro-2H-indazol-3-yl)-2,3-dimethylbutanoyl]-3-pyridinyl]methyl]phenyl]methyl]pyridin-2-one
CID 123606457
3-(5-chloro-3-methylindazol-1-yl)propanoic acid
CID 84700878
5-chloro-3-ethyl-1-propylindazole
CID 123245201

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-chloro-3-[[[5-[[6-[(2-oxo-1-pyridinyl)methyl]-3-pyridinyl]methyl]-3-pyridinyl]methylamino]methyl]indazol-1-yl]propanoate?
The IUPAC name of ethyl 3-[5-chloro-3-[[[5-[[6-[(2-oxo-1-pyridinyl)methyl]-3-pyridinyl]methyl]-3-pyridinyl]methylamino]methyl]indazol-1-yl]propanoate (CID 118213021) is ethyl 3-[5-chloro-3-[[[5-[[6-[(2-oxo-1-pyridinyl)methyl]-3-pyridinyl]methyl]-3-pyridinyl]methylamino]methyl]indazol-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[5-chloro-3-[[[5-[[6-[(2-oxo-1-pyridinyl)methyl]-3-pyridinyl]methyl]-3-pyridinyl]methylamino]methyl]indazol-1-yl]propanoate?
The canonical SMILES for ethyl 3-[5-chloro-3-[[[5-[[6-[(2-oxo-1-pyridinyl)methyl]-3-pyridinyl]methyl]-3-pyridinyl]methylamino]methyl]indazol-1-yl]propanoate is CCOC(=O)CCn1nc(CNCc2cncc(Cc3ccc(Cn4ccccc4=O)nc3)c2)c2cc(Cl)ccc21.
What is the InChIKey of ethyl 3-[5-chloro-3-[[[5-[[6-[(2-oxo-1-pyridinyl)methyl]-3-pyridinyl]methyl]-3-pyridinyl]methylamino]methyl]indazol-1-yl]propanoate?
The InChIKey is LITFGPUTWFWREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN6O3/c1-2-41-31(40)10-12-38-29-9-7-25(32)15-27(29)28(36-38)20-34-18-24-14-23(16-33-17-24)13-22-6-8-26(35-19-22)21-37-11-4-3-5-30(37)39/h3-9,11,14-17,19,34H,2,10,12-13,18,20-21H2,1H3.
What are the key properties of ethyl 3-[5-chloro-3-[[[5-[[6-[(2-oxo-1-pyridinyl)methyl]-3-pyridinyl]methyl]-3-pyridinyl]methylamino]methyl]indazol-1-yl]propanoate?
ethyl 3-[5-chloro-3-[[[5-[[6-[(2-oxo-1-pyridinyl)methyl]-3-pyridinyl]methyl]-3-pyridinyl]methylamino]methyl]indazol-1-yl]propanoate has a molecular weight of 571.08 g/mol, XLogP of 4.52, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-chloro-3-[[[5-[[6-[(2-oxo-1-pyridinyl)methyl]-3-pyridinyl]methyl]-3-pyridinyl]methylamino]methyl]indazol-1-yl]propanoate is sourced from PubChem (CID 118213021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).